RefMet Compound Details

MW structure	71234 (View MW Metabolite Database details)
RefMet name	Protorifamycin I
Systematic name	2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
SMILES	C[C@H]1/C=C/C=C(/C)\C(=O)NC2=CC(=O)c3c(cc(C)c(c3C(=O)/C(=C/[C@H](CO)[C@@H]([C@@H](C)[C@H]([C@H](C)[C@@H]([C@H] (C)[C@H]1O)O)O)O)/C)O)C2=O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	639.304349 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C35H45NO10	View other entries in RefMet with this formula
InChI	InChI=1S/C35H45NO10/c1-15-9-8-10-16(2)35(46)36-24-13-25(38)26-23(34(24)45)12-18(4)30(41)27(26)29(40)17(3)11-22(14-37)33(44)21(7)32 (43)20(6)31(42)19(5)28(15)39/h8-13,15,19-22,28,31-33,37,39,41-44H,14H2,1-7H3,(H,36,46)/b9-8+,16-10-,17-11+/t15-,19+,20+,21-,22+,28 -,31+,32-,33+/m0/s1
InChIKey	DWSNNJANRGBGNU-SMGNAMCTSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Polyketides
Main Class	Macrolides
Sub Class	Macrolactams
Pubchem CID	46173797
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)